Go to the documentation of this file.
38 #ifndef BASIS_FUNC_PAIR_LIST_1EL_HEADER
39 #define BASIS_FUNC_PAIR_LIST_1EL_HEADER
Treal template_blas_sqrt(Treal x)
Definition of the main floating-point datatype used; the ergo_real type.
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
Code for determining extent of basis functions, for 1-electron integral evaluation.
Definition: basisinfo.h:50
int compute_extent_for_all_basis_funcs_1el(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxCharge, ergo_real threshold)
Definition: basis_func_extent_1el.cc:49
int originalIndex
Definition: box_system.h:48
int get_basis_func_pair_list_simple(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount)
Definition: basis_func_pair_list_1el.cc:184
#define LOG_CAT_ERROR
Definition: output.h:47
double ergo_real
Definition: realtype.h:69
int get_basis_func_pair_list_1el_for_V(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, ergo_real maxCharge, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount)
Definition: basis_func_pair_list_1el.cc:52
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
Treal template_blas_fabs(Treal x)
int get_basis_func_pair_list_1el_for_V(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, ergo_real maxCharge, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount)
Definition: basis_func_pair_list_1el.cc:52
#define pi
Definition: pi.h:57
int index_2
Definition: basis_func_pair_list_1el.h:50
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
Definition: box_system.h:46
const int POLY_PRODUCT_MAX_DISTRS
Definition: integrals_general.h:48
void print(int area, const char *routine)
Definition: utilities.h:111
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
Vector3D centerCoords
Definition: basisinfo.h:90
int index_1
Definition: basis_func_pair_list_1el.h:49
#define LOG_AREA_INTEGRALS
Definition: output.h:60
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition: integrals_general.cc:343
Definition: box_system.h:71
int get_items_near_point(const box_item_struct *itemList, const ergo_real *coords, ergo_real distance, int *resultOrgIndexList) const
Goes through existning box system to find all items within specified distance from given reference po...
Definition: box_system.cc:430
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:402
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
Definition: basis_func_pair_list_1el.h:48
int get_basis_func_pair_list_simple(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount)
Definition: basis_func_pair_list_1el.cc:184
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.
int create_box_system(box_item_struct *itemList, int noOfItems, ergo_real toplevelBoxSize)
Creates the box system.
Definition: box_system.cc:74